N-(4-ethanimidoylphenyl)-3-oxobutanamide

C12H14N2O2 — CID 143740550

IUPACN-(4-ethanimidoylphenyl)-3-oxobutanamide
SMILES[H]/N=C(\C)c1ccc(NC(=O)CC(C)=O)cc1
InChIInChI=1S/C12H14N2O2/c1-8(15)7-12(16)14-11-5-3-10(4-6-11)9(2)13/h3-6,13H,7H2,1-2H3,(H,14,16)/b13-9+
InChIKeyWEHPUUZVTDZBSE-UKTHLTGXSA-N
MW218.26 g/mol
LogP1.99
Rot. Bonds4

About N-(4-ethanimidoylphenyl)-3-oxobutanamide

N-(4-ethanimidoylphenyl)-3-oxobutanamide (PubChem CID 143740550) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is N-(4-ethanimidoylphenyl)-3-oxobutanamide.

Molecular Properties

Compound NameN-(4-ethanimidoylphenyl)-3-oxobutanamide
PubChem CID143740550
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC NameN-(4-ethanimidoylphenyl)-3-oxobutanamide
SMILES[H]/N=C(\C)c1ccc(NC(=O)CC(C)=O)cc1
InChIInChI=1S/C12H14N2O2/c1-8(15)7-12(16)14-11-5-3-10(4-6-11)9(2)13/h3-6,13H,7H2,1-2H3,(H,14,16)/b13-9+
InChIKeyWEHPUUZVTDZBSE-UKTHLTGXSA-N
XLogP1.99
TPSA70.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-oxo-N-[4-[[4-(3-oxobutanoylamino)phenyl]methyl]phenyl]butanamide
CID 4165564
3-oxo-N-phenylbutanamide
CID 161275903
acetic acid;3-oxo-N-phenylbutanamide
CID 160598921
N'-(4-carbamimidoylphenyl)propanediamide
CID 142702544
N-(4-methoxyphenyl)-4-(3-oxobutanoylamino)benzamide
CID 110178700
N'-(4-acetamidophenyl)-N-(4-acetylphenyl)propanediamide
CID 108956176
3-oxo-N-(4-propan-2-yloxyphenyl)butanamide
CID 28969935
4-[5-[4-(3-iminobutanoylamino)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid
CID 143556843
N-(3,4-diiodophenyl)-3-oxobutanamide
CID 19862154
N-(4-carbamimidoylphenyl)acetamide;hydrochloride
CID 171776366
N-[4-[4-(methylamino)but-1-ynyl]phenyl]-3-oxobutanamide
CID 170465249
1-(4-acetylphenyl)propan-1-one;ethane;3-oxo-N-phenylbutanamide
CID 174808780

Frequently Asked Questions

What is the IUPAC name of N-(4-ethanimidoylphenyl)-3-oxobutanamide?
The IUPAC name of N-(4-ethanimidoylphenyl)-3-oxobutanamide (CID 143740550) is N-(4-ethanimidoylphenyl)-3-oxobutanamide.
What is the SMILES notation for N-(4-ethanimidoylphenyl)-3-oxobutanamide?
The canonical SMILES for N-(4-ethanimidoylphenyl)-3-oxobutanamide is [H]/N=C(\C)c1ccc(NC(=O)CC(C)=O)cc1.
What is the InChIKey of N-(4-ethanimidoylphenyl)-3-oxobutanamide?
The InChIKey is WEHPUUZVTDZBSE-UKTHLTGXSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-8(15)7-12(16)14-11-5-3-10(4-6-11)9(2)13/h3-6,13H,7H2,1-2H3,(H,14,16)/b13-9+.
What are the key properties of N-(4-ethanimidoylphenyl)-3-oxobutanamide?
N-(4-ethanimidoylphenyl)-3-oxobutanamide has a molecular weight of 218.26 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethanimidoylphenyl)-3-oxobutanamide is sourced from PubChem (CID 143740550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).